Ce(coumarate)3.2H2O, 3H2O

Catalog Number	ACM1214919693
CAS	1214919-69-3
Synonyms	4-[(E)-2-Carboxyethenyl]phenolate;cerium(3+);pentahydrate
Molecular Weight	719.6
Molecular Formula	C27H31CeO14
Canonical SMILES	C1=CC(=CC=C1C=CC(=O)O)[O-].C1=CC(=CC=C1C=CC(=O)O)[O-].C1=CC(=CC=C1C=CC(=O)O)[O-].O.O.O.O.O.[Ce+3]
InChI	InChI=1S/3C9H8O3.Ce.5H2O/c3*10-8-4-1-7(2-5-8)3-6-9(11)12;/h3*1-6,10H,(H,11,12);5*1H2/q;+3;/p-3/b3*6-3+;
InChI Key	HAHYUMRQVXQUPW-RYBFKIELSA-K
Purity	97%
Complexity	178
Covalently-Bonded Unit Count	9
Defined Atom Stereocenter Count	0
Exact Mass	719.07683
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	8
Isomeric SMILES	C1=CC(=CC=C1/C=C/C(=O)O)[O-].C1=CC(=CC=C1/C=C/C(=O)O)[O-].C1=CC(=CC=C1/C=C/C(=O)O)[O-].O.O.O.O.O.[Ce+3]
Monoisotopic Mass	719.07683
Rotatable Bond Count	6
Topological Polar Surface Area	186 Ų